Spiromaterpene E

ID: ALA4855225

Chembl Id: CHEMBL4855225

PubChem CID: 164614613

Max Phase: Preclinical

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc2c(c(CO)c(=O)c1)[C@H](O)C[C@@H]2C

Standard InChI:  InChI=1S/C15H20O3/c1-8(2)10-5-11-9(3)4-14(18)15(11)12(7-16)13(17)6-10/h5-6,8-9,14,16,18H,4,7H2,1-3H3/t9-,14+/m0/s1

Standard InChI Key:  CARJYFYEXCDIMP-LKFCYVNXSA-N

Alternative Forms

1. Parent:

   

   ALA4855225

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 2.20

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.95

CX LogD: 0.95

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: 1.26

References

1. Guo X, Meng Q, Niu S, Liu J, Guo X, Sun Z, Liu D, Gu Y, Huang J, Fan A, Lin W..  (2021)  Epigenetic Manipulation to Trigger Production of Guaiane-Type Sesquiterpenes from a Marine-Derived Spiromastix sp. Fungus with Antineuroinflammatory Effects.,  84  (7.0): [PMID:34161733] [10.1021/acs.jnatprod.1c00293]

Source

Source(1):

• Scientific Literature